remove diverged fix wall/gran/omp
This commit is contained in:
Axel Kohlmeyer
@ -24,6 +24,9 @@ style_nstencil.h
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style_ntopo.h
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# other auto-generated files
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lmpinstalledpkgs.h
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# removed on 15 March 2019
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fix_wall_gran_omp.h
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fix_wall_gran_omp.cpp
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# renamed on 25 September 2018
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compute_smd_triangle_mesh_vertices.h
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compute_smd_triangle_mesh_vertices.cpp
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@ -1,186 +0,0 @@
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: Axel Kohlmeyer (Temple U)
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------------------------------------------------------------------------- */
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#include <cmath>
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#include "fix_wall_gran_omp.h"
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#include "atom.h"
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#include "memory.h"
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#include "neighbor.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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enum{XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION}; // XYZ PLANE need to be 0,1,2
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enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,BONDED_HISTORY};
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#define BIG 1.0e20
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/* ---------------------------------------------------------------------- */
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FixWallGranOMP::FixWallGranOMP(LAMMPS *lmp, int narg, char **arg) :
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FixWallGran(lmp, narg, arg) { }
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/* ---------------------------------------------------------------------- */
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void FixWallGranOMP::post_force(int vflag)
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{
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double vwall[3];
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// if just reneighbored:
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// update rigid body masses for owned atoms if using FixRigid
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// body[i] = which body atom I is in, -1 if none
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// mass_body = mass of each rigid body
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if (neighbor->ago == 0 && fix_rigid) {
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int tmp;
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const int * const body = (const int * const) fix_rigid->extract("body",tmp);
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double *mass_body = (double *) fix_rigid->extract("masstotal",tmp);
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if (atom->nmax > nmax) {
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memory->destroy(mass_rigid);
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nmax = atom->nmax;
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memory->create(mass_rigid,nmax,"wall/gran:mass_rigid");
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}
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const int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++) {
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if (body[i] >= 0) mass_rigid[i] = mass_body[body[i]];
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else mass_rigid[i] = 0.0;
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}
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}
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// set position of wall to initial settings and velocity to 0.0
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// if wiggle or shear, set wall position and velocity accordingly
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double wlo = lo;
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double whi = hi;
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vwall[0] = vwall[1] = vwall[2] = 0.0;
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if (wiggle) {
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double arg = omega * (update->ntimestep - time_origin) * dt;
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if (wallstyle == axis) {
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wlo = lo + amplitude - amplitude*cos(arg);
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whi = hi + amplitude - amplitude*cos(arg);
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}
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vwall[axis] = amplitude*omega*sin(arg);
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} else if (wshear) vwall[axis] = vshear;
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// loop over all my atoms
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// rsq = distance from wall
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// dx,dy,dz = signed distance from wall
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// for rotating cylinder, reset vwall based on particle position
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// skip atom if not close enough to wall
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// if wall was set to NULL, it's skipped since lo/hi are infinity
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// compute force and torque on atom if close enough to wall
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// via wall potential matched to pair potential
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// set shear if pair potential stores history
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double * const * const x = atom->x;
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double * const * const v = atom->v;
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double * const * const f = atom->f;
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double * const * const omega = atom->omega;
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double * const * const torque = atom->torque;
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double * const radius = atom->radius;
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double * const rmass = atom->rmass;
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const int * const mask = atom->mask;
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const int nlocal = atom->nlocal;
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shearupdate = (update->setupflag) ? 0 : 1;
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int i;
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#if defined(_OPENMP)
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#pragma omp parallel for private(i) default(none) firstprivate(vwall,wlo,whi)
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#endif
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for (i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) {
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double dx,dy,dz,del1,del2,delxy,delr,rsq;
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double rwall = 0.0;
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dx = dy = dz = 0.0;
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if (wallstyle == XPLANE) {
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del1 = x[i][0] - wlo;
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del2 = whi - x[i][0];
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if (del1 < del2) dx = del1;
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else dx = -del2;
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} else if (wallstyle == YPLANE) {
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del1 = x[i][1] - wlo;
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del2 = whi - x[i][1];
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if (del1 < del2) dy = del1;
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else dy = -del2;
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} else if (wallstyle == ZPLANE) {
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del1 = x[i][2] - wlo;
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del2 = whi - x[i][2];
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if (del1 < del2) dz = del1;
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else dz = -del2;
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} else if (wallstyle == ZCYLINDER) {
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delxy = sqrt(x[i][0]*x[i][0] + x[i][1]*x[i][1]);
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delr = cylradius - delxy;
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if (delr > radius[i]) {
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dz = cylradius;
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rwall = 0.0;
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} else {
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dx = -delr/delxy * x[i][0];
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dy = -delr/delxy * x[i][1];
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rwall = (delxy < cylradius) ? -2*cylradius : 2*cylradius;
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if (wshear && axis != 2) {
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vwall[0] += vshear * x[i][1]/delxy;
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vwall[1] += -vshear * x[i][0]/delxy;
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vwall[2] = 0.0;
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}
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}
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}
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rsq = dx*dx + dy*dy + dz*dz;
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if (rsq > radius[i]*radius[i]) {
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if (history)
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for (int j = 0; j < sheardim; j++)
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shearone[i][j] = 0.0;
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} else {
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// meff = effective mass of sphere
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// if I is part of rigid body, use body mass
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double meff = rmass[i];
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if (fix_rigid && mass_rigid[i] > 0.0) meff = mass_rigid[i];
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// invoke sphere/wall interaction
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if (pairstyle == HOOKE)
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hooke(rsq,dx,dy,dz,vwall,v[i],f[i],
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omega[i],torque[i],radius[i],meff);
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else if (pairstyle == HOOKE_HISTORY)
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hooke_history(rsq,dx,dy,dz,vwall,v[i],f[i],
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omega[i],torque[i],radius[i],meff,shearone[i]);
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else if (pairstyle == HERTZ_HISTORY)
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hertz_history(rsq,dx,dy,dz,vwall,rwall,v[i],f[i],
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omega[i],torque[i],radius[i],meff,shearone[i]);
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else if (pairstyle == BONDED_HISTORY)
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bonded_history(rsq,dx,dy,dz,vwall,rwall,v[i],f[i],
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omega[i],torque[i],radius[i],meff,shearone[i]);
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixWallGranOMP::post_force_respa(int vflag, int ilevel, int iloop)
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{
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if (ilevel == nlevels_respa-1) post_force(vflag);
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}
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@ -1,38 +0,0 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifdef FIX_CLASS
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FixStyle(wall/gran/omp,FixWallGranOMP)
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#else
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#ifndef LMP_FIX_WALL_GRAN_OMP_H
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#define LMP_FIX_WALL_GRAN_OMP_H
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#include "fix_wall_gran.h"
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namespace LAMMPS_NS {
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class FixWallGranOMP : public FixWallGran {
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public:
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FixWallGranOMP(class LAMMPS *, int, char **);
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virtual void post_force(int);
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virtual void post_force_respa(int, int, int);
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};
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}
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#endif
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#endif
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